[4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone

C29H29F2N5O3 — CID 170343333

About [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone

[4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 170343333) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 170343333
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(OC(F)F)cc1)C2(C)C
• InChI: InChI=1S/C29H29F2N5O3/c1-17-16-38-14-13-35(17)26-22-15-36(27(37)18-7-9-19(10-8-18)39-28(30)31)29(2,3)24(22)33-25(34-26)21-5-4-6-23-20(21)11-12-32-23/h4-12,17,28,32H,13-16H2,1-3H3/t17-/m1/s1
• InChIKey: USJQLFGQLDPMGK-QGZVFWFLSA-N
• XLogP: 5.34
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 170343333) is [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The canonical SMILES for [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc(OC(F)F)cc1)C2(C)C.

What is the InChIKey of [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The InChIKey is USJQLFGQLDPMGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-17-16-38-14-13-35(17)26-22-15-36(27(37)18-7-9-19(10-8-18)39-28(30)31)29(2,3)24(22)33-25(34-26)21-5-4-6-23-20(21)11-12-32-23/h4-12,17,28,32H,13-16H2,1-3H3/t17-/m1/s1.

What are the key properties of [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

[4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 533.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)phenyl]-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 170343333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).